Titlebook: Rational Drug Design; Methods and Protocol Thomas Mavromoustakos,Tahsin F. Kellici Book 2018 Springer Science+Business Media, LLC, part of

Arbitrary

令人發(fā)膩

Exploring Polypharmacology in Drug Design,ly describes the mechanism of biomolecular recognition. The need to take into account the polypharmacology in structure-based drug design has led to the development of several computational tools. Here we present a computational protocol to identify promising compounds against several biological tar

混沌

evasive

Pcos971

有雜色

發(fā)現(xiàn)

Lead Identification Through the Synergistic Action of Biomolecular NMR and In Silico Methodologies,computational methodologies to screen large databases readily available for testing small molecules, in synergy with NMR techniques focused on protein–ligand interactions, can be used in the early lead compound identification process against a protein drug target.

無瑕疵

言外之意

Development of Peptide-Based Inhibitors of Amylin Aggregation Employing Aromatic and Electrostatic ctronic effects or electrostatic charge repulsion. These peptide-based modulators may serve as lead compounds for the development of more drug-like molecules and demonstrate that tuning π-electron density and employing charged amyloid disrupting elements are viable approaches toward the design of potential amyloid inhibitors.

真

Protein-Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection,ing software, a comparative docking assessment in an early research stage represents a must-use step to minimize fails in molecular modeling. This chapter describes how to perform a docking assessment, using freely available tools, in a semiautomated fashion.